5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione

C8H3NO7 — CID 15983230

IUPAC5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cc(O)c(O)c2[N+](=O)[O-]
InChIInChI=1S/C8H3NO7/c10-3-1-2-4(8(13)16-7(2)12)5(6(3)11)9(14)15/h1,10-11H
InChIKeyQCNDKJGZEUFVSV-UHFFFAOYSA-N
MW225.11 g/mol
LogP0.32
Rot. Bonds1

About 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione

5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione (PubChem CID 15983230) has the molecular formula C8H3NO7 and a molecular weight of 225.11 g/mol. Its IUPAC name is 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione
PubChem CID15983230
Molecular FormulaC8H3NO7
Molecular Weight225.11 g/mol
Exact Mass224.99
IUPAC Name5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cc(O)c(O)c2[N+](=O)[O-]
InChIInChI=1S/C8H3NO7/c10-3-1-2-4(8(13)16-7(2)12)5(6(3)11)9(14)15/h1,10-11H
InChIKeyQCNDKJGZEUFVSV-UHFFFAOYSA-N
XLogP0.32
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-dihydroxy-2-benzofuran-1,3-dione
CID 102318969
2,4,6-trinitro-3-(2-nitrophenyl)phenol
CID 22345898
8-hydroxy-7-nitro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
CID 14746005
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
4,5-dinitrobenzene-1,2,3-triol
CID 19107665
4-chloro-5-fluoro-3-nitrobenzene-1,2-diol
CID 88756964
4-nitro-2-benzofuran-1,3-dione
CID 21631
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
2,4,6-trinitro-3-(2,4,6-trinitrophenyl)phenol
CID 14927164
5,6-dihydroxy-4,7-dinitro-3H-2-benzofuran-1-one
CID 15983232
lead(2+);2-nitrobenzene-1,3-diol
CID 21125062
5-nitrobenzene-1,2,3-triol
CID 19910425

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione?
The IUPAC name of 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione (CID 15983230) is 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione?
The canonical SMILES for 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cc(O)c(O)c2[N+](=O)[O-].
What is the InChIKey of 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione?
The InChIKey is QCNDKJGZEUFVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3NO7/c10-3-1-2-4(8(13)16-7(2)12)5(6(3)11)9(14)15/h1,10-11H.
What are the key properties of 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione?
5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione has a molecular weight of 225.11 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-4-nitro-2-benzofuran-1,3-dione is sourced from PubChem (CID 15983230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).